N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide

C8H13F3N2S — CID 115570989

IUPACN-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCNC(=S)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2S/c1-12-7(14)13-4-2-3-6(5-13)8(9,10)11/h6H,2-5H2,1H3,(H,12,14)
InChIKeyADCJWVHKYVEVJF-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.76
Rot. Bonds

About N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide

N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 115570989) has the molecular formula C8H13F3N2S and a molecular weight of 226.27 g/mol. Its IUPAC name is N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID115570989
Molecular FormulaC8H13F3N2S
Molecular Weight226.27 g/mol
Exact Mass226.08
IUPAC NameN-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCNC(=S)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2S/c1-12-7(14)13-4-2-3-6(5-13)8(9,10)11/h6H,2-5H2,1H3,(H,12,14)
InChIKeyADCJWVHKYVEVJF-UHFFFAOYSA-N
XLogP1.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethyl)piperidine-1-carbothioamide
CID 23125405
N-(2,2,2-trifluoroethyl)piperidine-1-carbothioamide
CID 85906689
N-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]methanamine
CID 123344466
1-(4,4-difluoro-3-methylpiperidin-1-yl)-N-methylmethanamine
CID 155450433
N-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]methanamine
CID 171074116
3-(Trifluoromethyl)piperidine-1-carbothioamide
CID 65534261
N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 113218455
N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide
CID 113245367
N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570990
N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570991
N-propan-2-yl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570993
N-propyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570995

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide (CID 115570989) is N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide is CNC(=S)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is ADCJWVHKYVEVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S/c1-12-7(14)13-4-2-3-6(5-13)8(9,10)11/h6H,2-5H2,1H3,(H,12,14).
What are the key properties of N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide has a molecular weight of 226.27 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 115570989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).